6-chloro-N-(4-{8-methoxy-12-methyl-4,6-dioxa-12-azatricyclo[7.5.0.03,7]tetradeca-1,3(7),8,10-tetraene-11-carbonyl}phenyl)pyridine-3-carboxamide

• ChemBase ID: 224202
• Molecular Formular: C26H22ClN3O5
• Molecular Mass: 491.92298
• Monoisotopic Mass: 491.1247985
• SMILES: C1(=Cc2c(c3c(cc2CCN1C)OCO3)OC)C(=O)c1ccc(NC(=O)c2cnc(cc2)Cl)cc1
• Canonical SMILES: COc1c2C=C(N(CCc2cc2c1OCO2)C)C(=O)c1ccc(cc1)NC(=O)c1ccc(nc1)Cl
• InChI: InChI=1S/C26H22ClN3O5/c1-30-10-9-16-11-21-25(35-14-34-21)24(33-2)19(16)12-20(30)23(31)15-3-6-18(7-4-15)29-26(32)17-5-8-22(27)28-13-17/h3-8,11-13H,9-10,14H2,1-2H3,(H,29,32)
• InChIKey: MQTITNKLXFGRDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-N-(4-{8-methoxy-12-methyl-4,6-dioxa-12-azatricyclo[7.5.0.0^3,^7]tetradeca-1,3(7),8,10-tetraene-11-carbonyl}phenyl)pyridine-3-carboxamide
• IUPAC Traditional name: 6-chloro-N-(4-{8-methoxy-12-methyl-4,6-dioxa-12-azatricyclo[7.5.0.0^3,^7]tetradeca-1,3(7),8,10-tetraene-11-carbonyl}phenyl)pyridine-3-carboxamide

Database IDs

• PubChem SID: 164280112
• PubChem CID: 51052187

CALCULATED PROPERTIES

• Acid pKa: 10.89826
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 3.7490575
• LogD (pH = 7.4): 3.7538064
• Log P: 3.754
• Molar Refractivity: 135.3536 cm^3
• Polarizability: 49.85112 Å^3
• Polar Surface Area: 89.99 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds